Abstract: Recently, reactive materials such as energetic structural materials, energetic amorphous alloys and energetic high-entropy alloys have caused extensive concern. Due to the dual properties of better structure intensity and energy release behavior as shocked reaction, reactive materials have better application prospects, especially the applications in high-efficiency damage and defend areas. Herein, the shock-compress response and the energy release behavior are the most important properties in the design and application process, conducting many extensive researches in the simulations of the shock-induced chemical reaction behavior. In this paper, considering the controllable macroscopically on the shock reaction of reactive materials by its microstructures, the simulation method was reviewed from different time and space scales, including molecular dynamics simulation methods, mesoscale simulation methods on shock dynamic behaviors, trans-scale simulation methods on shock reaction behaviors, as well as macroscale simulation methods on shock dynamics and chemical reactions. Review results show that there has been significant progress in the simulation on shock dynamics and correlative mechanism between the shock reaction characteristics from mesoscale to macroscale. And, the impact ignition model has been developed and applied in the macroscale simulations, considering the ignition delay time and the non-self-sustaining reaction characteristics. However, the simulations to calculate dynamic behaviors of reactive materials after reaction initiated are still based on the constitutive model of gunpowder or explosives at present, causing can only present the shock reaction behavior of reactive materials but can not give accurate prediction on the damage capacity of reactive kill elements. Therefore, a full time-domain theoretical model of reactive materials was established to describe its impact ignition, evolution of reaction and energy release process. And then, a high precision simulation model was developed based on the theoretical model, taken as the key technology to realize the control of energy release behavior and engineering applications of such materials.