Abstract: Accelrys materials studio was used to simulate interaction between binder and HMX which was affected by energetic plasticizers and neutral polymeric bonding agents (NPBA). Micro-scale model of related binder-energetic plasticizer-NPBA-HMX was established according to examples in literature. Binding energy and radial distribution function (RDF) profile was calculated. It showed that energetic plasticizer weaken interactions between binder and HMX, while NPBA enhances the interaction so that its performance is better than nitrocellulose (NC). The simulation data are consistent with the reported experimental results of mechanical properties. This work can supply references for application of NPBA in high energy solid propellant.