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Energetic material−graphene oxide (EM−GO) composites exhibit excellent thermal stability and insensitivity to mechanical stimuli. The interfacial interactions play an important role in affecting the structural and electrical properties of EM−GO composites. FOX-7 crystal with a wave-shaped layer structure is an ideal prototype system for matching with oxygen-rich GO monolayers to form FOX-7−GO composites. Here, we conducted a systematic investigation on FOX-7−GO composites by dispersion-corrected density functional approach. Our results revealed that there exists relatively strong interaction in the FOX-7−GO interface, which stems from the synergistic effect of interfacial charge transfer and hydrogen bonds. The electronic structure analyses demonstrated that GO can hybridize with FOX-7 to reduce charge accumulation on the FOX-7 surface. These theoretical results are useful for clarifying the interfacial effects on the sensitivity of FOX-7−GO composites.