The present research proposes a combined framework that evaluates remaining capacity, material behavior, ions concentration of remaining metals, and current rate of chemical reactions of spent Li‐ion batteries accurately. Voltage, temperature, internal resistance, and capacity were studied during charging and discharging cycles. Genetic programming was applied on the obtained data to develop a model to predict remaining capacity. The results of experimental work and those estimated from model were found to be correlated, confirming the validation of model. Materials structure and electrochemical behavior of electrodes during cycles were studied by cyclic voltammetry, scanning electron microscopy, and energy dispersion spectrum.