The properties and compatibilities of solid propellant components 1,2,4-butanetriol trinitrate (BTTN), nitroglycerine (NG), cyclotetramethylenetetranitramine  (HMX), hydroxylterminated polybutadiene (HTPB), dioctyl sebacate (DOS) and ethyl centralite (EC) were studied by molecular dynamic simulation. In the COMPASS force field, the binding energy, cohesion energy density, solubility parameter of above-mentioned compounds and their blended systems and Flory-Huggins interaction parameter between the molecules of the blended systems were simulated and calculated. The compatibility between the propellant components was predicted by comparing the solubility parameter difference(Δδ) and Flory-Huggins interaction parameters etc. The nature of interaction between the molecules of components of mixed materials was revealed by analyzing the binding energy. The results show that BTTN and NG are compatible with EC,HTPB and DOS are a compatible system, and HTPB/NG, HMX/BTTN and HMX/NG systems are incompatible.