Accurate assessment of Attention Deficit Hyperactivity Disorder (ADHD) is crucial for the effective treatment of affected individuals. Traditionally, psychometric tests such as the WISC-IV have been utilized to gather evidence and identify patterns or factors contributing to ADHD diagnosis. However, in recent years, the use of machine learning (ML) models in conjunction with post-hoc eXplainable Artificial Intelligence (XAI) techniques has improved our ability to make precise predictions and provide transparent explanations. The objective of this study is twofold: firstly, to predict the likelihood of an individual receiving an ADHD diagnosis using ML algorithms, and secondly, to offer interpretable insights into the decision-making process of the ML model. The dataset under scrutiny comprises 694 cases collected over the past decade in Spain, including information on age, gender, and WISC-IV test scores. The outcome variable is the professional diagnosis. Diverse ML algorithms representing various learning styles were rigorously evaluated through a stratified 10-fold cross-validation, with performance assessed using key metrics, including accuracy, area under the receiver operating characteristic curve, sensitivity, and specificity. Models were compared using both the full set of initial features and a well-suited wrapper-type feature selection algorithm (Boruta). Following the identification of the most suitable model, Shapley additive values were computed to assign weights to each predictor based on their additive contribution to the outcome and to elucidate the predictions. Strikingly, a reduced set of 8 out of the initial 20 variables produced results comparable to using the full feature set. Among the ML models tested, the Random Forest algorithm outperformed others on most metrics (ACC = 0.90, AUC = 0.94, Sensitivity = 0.91, Specificity = 0.92). Notably, the principal predictors, ranked by importance, included GAI – CPI, WMI, CPI, PSI, VCI, WMI – PSI, PRI, and LN. Individual case examples exhibit variations in predictions depending on unique characteristics, including instances of false positives and negatives. Our ML model adeptly predicted ADHD diagnoses in 90% of cases, with potential for further enhancement by expanding our database. Furthermore, the use of XAI techniques enables the elucidation of salient factors in individual cases, thereby aiding inexperienced professionals in the diagnostic process and facilitating comparison with expert assessments. It is important to note that this tool is designed to support the ADHD diagnostic process, where the medical professional always has the final say in decision-making.