ABSTRACT This study integrated dust explosion suppression experiments with reactive force field molecular dynamics (ReaxFF‐MD) simulations to elucidate the suppressive performance and microscopic mechanisms of melamine cyanurate (MCA) in aluminum dust combustion and explosion. Experimental results demonstrated that MCA exhibited a pronounced suppression effect on aluminum dust, with a critical concentration of 750–800 g/m 3 required for complete suppression. The strong endothermic decomposition of MCA occurring below the endothermic melting temperature of aluminum dust enabled it to exert an effective suppressive effect during the early stages of combustion and explosion. ReaxFF‐MD simulations provided atomic‐scale insights into the influence of MCA on the heating and combustion behavior of aluminum particles. During the heating stage, the introduction of MCA significantly prolonged the disappearance time of the face‐centered cubic (FCC) lattice structure of the aluminum core, delaying the melting process of the aluminum core. During the combustion stage, the localized organic suppression layer formed by MCA on the surface of the aluminum particles reduces the oxidation degree and the combustion intensity of the core aluminum atoms. Compared with that of the Al/O 2 system, the maximum temperature rise rate of the Al/50% MCA system within the initial 50 ps was reduced by 58.4%, and the final combustion temperature decreased by 13.1%. Overall, MCA synergistically suppressed the aluminum‐oxygen reaction through physical dilution, endothermic decomposition, and radical scavenging. These findings provided a theoretical basis for optimizing conventional explosion suppressants and for the molecular design of novel suppressants.