The density,binding energy and radical distribution function of HTPB/plasticizers blends and binder hydroxyl-terminated polybutadiene (HTPB),and plasticizer dioctyl sebacate (DOS),dioctyl adipate (DOA),dibutyl phthalate (DBP),dioctylphthalate (DOP) were calculated by molecular dynamics simulation (MD) for evaluating compatibility of HTPB and plasticizers. The results show that Δδ value of pure substance,the density added value,binding energy and radical distribution function value,the compatibility of HTPB and plasticizers can be obtained,and the order of compatibility are as follows: HTPB/DOS>HTPB/DOA>HTPB/DOP>HTPB/DBP.