Abstract: Unlike lithium-ion batteries, fully charged aluminum-ion batteries (AIBs) have been widely reported to struggle with the intercalation of AlCl4 ions in the stage 1 configuration which hinders the intercalation efficiency associated with energy density. Due to the lack of a comprehensive model that can predict whether a complete transition to stage 1 can be achieved through modifications of AIBs, we have developed a predictive model for this purpose. Our ab initio assisted Monte Carlo algorithm enables the scientific manipulation of various factors such as temperature, binding energy, diffusion barriers, electrostatic interactions, screening effects, and charge transfer dynamics within the intercalated electrode, which allows for the prediction of whether a complete transition to stage 1 or mixed stage configuration will occur. Our work suggests that the barrier to a complete stage 1 transition is closely related to unexpected issues arising from excessive dielectric constants in AIBs.