Abstract: In order to investigate the polymer coating effect in micro-theory of anti-acidity materials about the binding energy, cohesive density and mechanical properties, a molecular dynamic (MD) simulation method was proposed for NTO-based explosive formulations of explosive JEO with different polymer cladding materials, including polyvinylidene fluoride (PVDF), polyetherimide (PEI), P84 polyimide, 4,4'- (hexafluoroisopropyl) diphthalic anhydride (6FDA), polydimethyl siloxane (PDMS), poly (methyl methacrylate) (PMMA), to select better cladding materials and to improve the performance of low vulnerability ammunition (LOVA). The study results for cladding materials show that in terms of binding capacity, PVDF can be the best as the optimum cladding agent. Considering the cohesive energy density to the effect of system stability, the better cohesive energy density of PVDF, PMMA and PDMS can enhance system stability. In terms of mechanical properties, the incorporation of PVDF and PMMA can provide the system a better fastness and tightness. In terms of formability, the addition of PEI can give a better plasticity effect.