DTDA‐THA (tris(hydrazin‐1‐ium)5,5′‐(hydrazin‐1‐ide‐1,2‐diylbis((1H‐tetrazole‐5,1‐diyl)))bis(tetrazol‐2‐ide)) is a novel type of poly‐nitrogen energetic material characterized by high nitrogen content, high enthalpy of formation, and low sensitivity. To research the application of DTDA‐THA in polymer‐bonded explosives (PBXs) and improve the safety performance of DTDA‐THA in composite explosives, this study calculated the binding energies between ethylene‐vinyl acetate copolymer (EVA), polyvinyl butyral (PVB), polyvinyl acetate (PVAc) and DTDA‐THA via density functional theory, respectively. Three types of PBXs molding powders were prepared through the direct method. For further investigation, the moisture absorption of molding powders, the forming density, and the compressive strength of the grains under different binders were characterized. The result of the simulation shows higher binding energy between the crystal surface (2 −1 2) and different binders. The comprehensive order of the binding energies between different binders and the crystal surface of DTDA‐THA was DTDA‐THA@EVA>DTDA‐THA@PVB>DTDA‐THA@PVAc. The experimental results show that the addition of binder reduced the hygroscopicity of DTDA‐THA and improved the sensitivity and mechanical properties of the molding powders. Under the same binder proportion, the formulation prepared by PVAc had a higher molding density, while the formulation prepared by PVB exhibited the best compressive strength. [ABSTRACT FROM AUTHOR]