The interface bonding method playing a pivotal role in influencing the interface characteristics between geopolymer and silica aggregate. Three distinct interface bonding models were established through molecular dynamics simulations to explore their impact on the interface structure and mechanical properties. The results reveal that the interface chemical bonds encompass Si—O—Al， Si—O—Si and Na—O bonds. Increasing the concentration of chemical bonds maintains a consistent interface transition zone width and enhances the density within the interface transition zone， reinforces interfacial interactions. The energy contributed by covalent bonds at the interface is the main energy for the combination of geopolymer and aggregate. Augmenting the content of covalent bonds at the interface significantly fortified interface strength. When the concentration of Si—O—Si bonds at the interface surpasses that within the geopolymer bulk， the interface ceases to be the primary factor limiting strength development.