The present study aims to explain the effects of privatization in Iran’s petroleum products sector (focusing on four major fuel products: gasoline, diesel, fuel oil, and kerosene) and to develop a data-driven decision-making model using an agent-based model and a system dynamics model. The study data were simulated by integrating agent-based modeling with system dynamics, and the resulting forecasts were analyzed using data-mining algorithms and an ARIMA model embedded within the agent-based framework. The findings indicate that privatization in Iran’s petroleum products sector leads to an increase in gasoline prices and adaptive behavior among environmental agents; after an approximate one-year period, demand returns to levels close to those observed before deregulation. However, for diesel and fuel oil, consumption does not change substantially, given the substitution effect associated with fuel oil and the cascading impact on the downstream end of the commercial transportation value chain in the case of diesel. Moreover, deregulation of kerosene results in its substitution with other energy sources such as natural gas, and its price—after an initial increase due to price liberalization—exhibits a downward trend as demand declines.